{3-carboxy-2-[(3-methylbutanoyl)oxy]propyl}tris(2H3)methylazanium chloride|{3-carboxy-2-[(3-methylbutanoyl)oxy]propyl}tris(2H3)methylazanium chloride|Isov...

Molecular Formula

C₁₂H₂₄ClNO₄

Molecular Mass

281.77626

Exact Mass

281.13938593

InChI

InChI=1S/C12H23NO4.ClH/c1-9(2)6-12(16)17-10(7-11(14)15)8-13(3,4)5;/h9-10H,6-8H2,1-5H3;1H

InChIKey

HWDFIOSIRGUUSM-UHFFFAOYSA-N

Canonic Smiles

CC(CC(=O)OC(C[N+](C)(C)C)CC(=O)O)C.[Cl-]

Isomeric Smiles

C[N+](CC(CC(=O)O)OC(=O)CC(C)C)(C)C.[Cl-]

JChem

Acid pKa

4.3428545

H Acceptors

H Donor

LogD (pH = 5.5)

-2.267862

LogD (pH = 7.4)

-2.2440407

Log P

-3.014257

Molar Refractivity

75.5762

Polarizability

25.617636

Polar Surface Area

63.6

Rotatable Bonds

Lipinski's Rule of Five

true

Commercial Catalog

Academic Data

IUPAC Traditional name

{3-carboxy-2-[(3-methylbutanoyl)oxy]propyl}tris(²H₃)methylazanium chloride

Synonyms

Isovaleryl-DL-carnitine-(N,N,N-trimethyl-d9) hydrochloride

IUPAC name

{3-carboxy-2-[(3-methylbutanoyl)oxy]propyl}tris(²H₃)methylazanium chloride

MDL Number

MFCD08705117

PubChem SID

162230604

PubChem CID

71309736

Physical Property

Mass Shift

M+9

Safety Information

GHS Signal Word

Warning

GHS Hazard statements

H317-H319

Safety Statements

26-36/37

European Hazard Symbols

Irritant (Xi)

MSDS Link

Download link

Risk Statements

36-43

German water hazard class

GHS Pictograms

Acute toxicity (oral, dermal, inhalation), category 4

Skin irritation, category 2

Eye irritation, category 2

Skin sensitisation, category 1

Specific Target Organ Toxicity – Single exposure, category 3

GHS Precautionary statements

P280-P305+P351+P338

Product Information

Isotopic Purity

99 atom % D

Purity

98% (CP)

Mol. Weight

mol wt 290.74 by atom % calculation

Empirical Formula (Hill Notation)

C12D9H15ClNO4

No Data Available

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No Data Available

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Sigma Aldrich

730904

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

No Data Available

Click here to submit data

Commercial Catalog

Academic Data

IUPAC Traditional name

{3-carboxy-2-[(3-methylbutanoyl)oxy]propyl}tris(²H₃)methylazanium chloride

Synonyms

Isovaleryl-DL-carnitine-(N,N,N-trimethyl-d9) hydrochloride

IUPAC name

{3-carboxy-2-[(3-methylbutanoyl)oxy]propyl}tris(²H₃)methylazanium chloride

MDL Number

MFCD08705117

PubChem SID

162230604

PubChem CID

71309736

Physical Property

Mass Shift

M+9

Safety Information

GHS Signal Word

Warning

GHS Hazard statements

H317-H319

Safety Statements

26-36/37

European Hazard Symbols

Irritant (Xi)

MSDS Link

Download link

Risk Statements

36-43

German water hazard class

GHS Pictograms

Acute toxicity (oral, dermal, inhalation), category 4

Skin irritation, category 2

Eye irritation, category 2

Skin sensitisation, category 1

Specific Target Organ Toxicity – Single exposure, category 3

GHS Precautionary statements

P280-P305+P351+P338

Product Information

Isotopic Purity

99 atom % D

Purity

98% (CP)

Mol. Weight

mol wt 290.74 by atom % calculation

Empirical Formula (Hill Notation)

C12D9H15ClNO4

Sigma Aldrich

730904

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

No Data Available

Click here to submit data

Molecule

ID:136334